2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate

C27H24N2O3 — CID 140772598

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1
InChIInChI=1S/C27H24N2O3/c1-17-4-7-20(27(30)31)23(14-17)26-21-8-5-18(28-10-2-11-28)15-24(21)32-25-16-19(6-9-22(25)26)29-12-3-13-29/h4-9,14-16H,2-3,10-13H2,1H3
InChIKeyWILQLINQKAALRR-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.26
Rot. Bonds3

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate (PubChem CID 140772598) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
PubChem CID140772598
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1
InChIInChI=1S/C27H24N2O3/c1-17-4-7-20(27(30)31)23(14-17)26-21-8-5-18(28-10-2-11-28)15-24(21)32-25-16-19(6-9-22(25)26)29-12-3-13-29/h4-9,14-16H,2-3,10-13H2,1H3
InChIKeyWILQLINQKAALRR-UHFFFAOYSA-N
XLogP3.26
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate
CID 162450217
4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
CID 172827740
2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)xanthen-9-yl]benzoate
CID 151007000
2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol
CID 123314848
2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
CID 140761020
2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
CID 140772600
2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772589
2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid
CID 172576581
1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol
CID 170787518
1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride
CID 25140221

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate (CID 140772598) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate is Cc1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate?
The InChIKey is WILQLINQKAALRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-17-4-7-20(27(30)31)23(14-17)26-21-8-5-18(28-10-2-11-28)15-24(21)32-25-16-19(6-9-22(25)26)29-12-3-13-29/h4-9,14-16H,2-3,10-13H2,1H3.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate?
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate has a molecular weight of 424.50 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate is sourced from PubChem (CID 140772598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).